N-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide

C29H29ClN4O3 — CID 69452484

IUPACN-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide
SMILESO=C(NCCN1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)CC1=O)c1ccccc1
InChIInChI=1S/C29H29ClN4O3/c30-25-18-23(32-15-6-7-16-32)12-13-24(25)29(37)34-20-27(35)33(19-22-10-4-5-11-26(22)34)17-14-31-28(36)21-8-2-1-3-9-21/h1-5,8-13,18H,6-7,14-17,19-20H2,(H,31,36)
InChIKeyMFPPPFVJRXBPKU-UHFFFAOYSA-N
MW517.03 g/mol
LogP4.36
Rot. Bonds6

About N-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide

N-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide (PubChem CID 69452484) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is N-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide
PubChem CID69452484
Molecular FormulaC29H29ClN4O3
Molecular Weight517.03 g/mol
Exact Mass516.19
IUPAC NameN-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide
SMILESO=C(NCCN1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)CC1=O)c1ccccc1
InChIInChI=1S/C29H29ClN4O3/c30-25-18-23(32-15-6-7-16-32)12-13-24(25)29(37)34-20-27(35)33(19-22-10-4-5-11-26(22)34)17-14-31-28(36)21-8-2-1-3-9-21/h1-5,8-13,18H,6-7,14-17,19-20H2,(H,31,36)
InChIKeyMFPPPFVJRXBPKU-UHFFFAOYSA-N
XLogP4.36
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide?
The IUPAC name of N-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide (CID 69452484) is N-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide is O=C(NCCN1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)CC1=O)c1ccccc1.
What is the InChIKey of N-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide?
The InChIKey is MFPPPFVJRXBPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c30-25-18-23(32-15-6-7-16-32)12-13-24(25)29(37)34-20-27(35)33(19-22-10-4-5-11-26(22)34)17-14-31-28(36)21-8-2-1-3-9-21/h1-5,8-13,18H,6-7,14-17,19-20H2,(H,31,36).
What are the key properties of N-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide?
N-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide has a molecular weight of 517.03 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide is sourced from PubChem (CID 69452484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).